2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[[2-[(2S,4R)-4-hydroxy-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;(2S,4R)-2-phenylpiperidin-4-ol

C39H45FN8O9 — CID 164972687

About 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[[2-[(2S,4R)-4-hydroxy-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;(2S,4R)-2-phenylpiperidin-4-ol

2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[[2-[(2S,4R)-4-hydroxy-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;(2S,4R)-2-phenylpiperidin-4-ol (PubChem CID 164972687) has the molecular formula C39H45FN8O9 and a molecular weight of 789.84 g/mol. Its IUPAC name is 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[[2-[(2S,4R)-4-hydroxy-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;(2S,4R)-2-phenylpiperidin-4-ol.

Molecular Properties

• Compound Name: 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[[2-[(2S,4R)-4-hydroxy-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;(2S,4R)-2-phenylpiperidin-4-ol
• PubChem CID: 164972687
• Molecular Formula: C39H45FN8O9
• Molecular Weight: 789.84 g/mol
• Exact Mass: 789.34
• IUPAC Name: 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[[2-[(2S,4R)-4-hydroxy-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;(2S,4R)-2-phenylpiperidin-4-ol
• SMILES: NC(=O)c1cncc(NC(=O)C(=O)N2CC[C@@H](O)C[C@H]2c2ccccc2)c1.NC(=O)c1cncc(NC(=O)C(=O)O)c1.O[C@@H]1CCN[C@H](c2ccccc2)C1.[2H]CF
• InChI: InChI=1S/C19H20N4O4.C11H15NO.C8H7N3O4.CH3F/c20-17(25)13-8-14(11-21-10-13)22-18(26)19(27)23-7-6-15(24)9-16(23)12-4-2-1-3-5-12;13-10-6-7-12-11(8-10)9-4-2-1-3-5-9;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15;1-2/h1-5,8,10-11,15-16,24H,6-7,9H2,(H2,20,25)(H,22,26);1-5,10-13H,6-8H2;1-3H,(H2,9,12)(H,11,13)(H,14,15);1H3/t15-,16+;10-,11+;;/m11../s1/i;;;1D
• InChIKey: DINAYTZFQRFUEU-BUTOAHFBSA-N
• XLogP: 2.10
• TPSA: 280.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.84
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[[2-[(2S,4R)-4-hydroxy-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;(2S,4R)-2-phenylpiperidin-4-ol?

The IUPAC name of 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[[2-[(2S,4R)-4-hydroxy-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;(2S,4R)-2-phenylpiperidin-4-ol (CID 164972687) is 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[[2-[(2S,4R)-4-hydroxy-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;(2S,4R)-2-phenylpiperidin-4-ol.

What is the SMILES notation for 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[[2-[(2S,4R)-4-hydroxy-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;(2S,4R)-2-phenylpiperidin-4-ol?

The canonical SMILES for 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[[2-[(2S,4R)-4-hydroxy-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;(2S,4R)-2-phenylpiperidin-4-ol is NC(=O)c1cncc(NC(=O)C(=O)N2CC[C@@H](O)C[C@H]2c2ccccc2)c1.NC(=O)c1cncc(NC(=O)C(=O)O)c1.O[C@@H]1CCN[C@H](c2ccccc2)C1.[2H]CF.

What is the InChIKey of 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[[2-[(2S,4R)-4-hydroxy-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;(2S,4R)-2-phenylpiperidin-4-ol?

The InChIKey is DINAYTZFQRFUEU-BUTOAHFBSA-N. The full InChI is InChI=1S/C19H20N4O4.C11H15NO.C8H7N3O4.CH3F/c20-17(25)13-8-14(11-21-10-13)22-18(26)19(27)23-7-6-15(24)9-16(23)12-4-2-1-3-5-12;13-10-6-7-12-11(8-10)9-4-2-1-3-5-9;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15;1-2/h1-5,8,10-11,15-16,24H,6-7,9H2,(H2,20,25)(H,22,26);1-5,10-13H,6-8H2;1-3H,(H2,9,12)(H,11,13)(H,14,15);1H3/t15-,16+;10-,11+;;/m11../s1/i;;;1D.

What are the key properties of 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[[2-[(2S,4R)-4-hydroxy-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;(2S,4R)-2-phenylpiperidin-4-ol?

2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[[2-[(2S,4R)-4-hydroxy-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;(2S,4R)-2-phenylpiperidin-4-ol has a molecular weight of 789.84 g/mol, XLogP of 2.10, 6 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;deuterio(fluoro)methane;5-[[2-[(2S,4R)-4-hydroxy-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;(2S,4R)-2-phenylpiperidin-4-ol is sourced from PubChem (CID 164972687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).